Molecular motions of hydrogen bonded CH3CN in the zeolite chabazite: comparison of the first-principles molecular dynamics simulations with results from 1H, 2H, and 13C NMR
Article Abstract:
A series of Car-Parrinello simulations of the motion of adsorbed acetonitrile at a Bronsted acid site in CHA is performed and compared the results with statistical averages of molecular motion derived from multinuclear solid state NMR experiments. The model and methodology employed in the 'first principles' theoretical simulations along with results relating to the optimized static structure, energetics, and molecular motions of the adsorption complex.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Molecular dynamic simulation of sphingomyelin bilayer
Article Abstract:
The most important lipid species in the biological membranes are sphingomyelin molecules and their role is emphasized in various membrane phenomena. Major differences in the hydrogen-bonding properties between the sphingomyelin and phosphatidylcholine molecules are revealed by the simulation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Molecular motion of hydrogen-bonded CH(sub 3)CN in H-MFI: a (super 1)H, (super 2)H and (super 13)C multinuclear nuclear magnetic resonance study
Article Abstract:
Research is presented describing the nuclear magnetic resonance study of hydrogen-bonded CH3CN to observe molecular motion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
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